Fmoc-D-Gly(allyl)-OH

Introduction

CAS No. :	170642-28-1	MDL No. :	MFCD01311776
Formula :	C20H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVBLQCANYSFEBN-GOSISDBHSA-N
M.W :	337.37	Pubchem ID :	7021747
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.31
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0241 mg/ml ; 0.0000714 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00286 mg/ml ; 0.00000847 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00153 mg/ml ; 0.00000454 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.89

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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